Details of the Drug

General Information of Drug (ID: DMIN60B)

Drug Name
N-(pyridin-3-ylmethyl)aniline
Synonyms
N-(pyridin-3-ylmethyl)aniline; Phenyl-pyridin-3-ylmethyl-amine; 73570-11-3; phenylpyridin-3-ylmethylamine; CHEMBL264669; N-((pyridine-3-yl)methyl)benzeneamine; BAS 06103406; 3ftv; 3ftw; 11X; 3-anilinomethylpyridine; AC1LLDK0; n-(3-pyridylmethyl)aniline; phenyl(3-pyridylmethyl)amine; 3-(phenylaminomethyl)pyridine; MLS000527027; SCHEMBL523753; BJXLHKJBRORJJJ-UHFFFAOYSA-N; N-[(pyridin-3-yl)methyl]aniline; MolPort-002-003-387; ZINC798246; HMS3604C11; HMS2177I23; N-(pyridin-3-ylmethyl)benzenamine; HMS1684G18
Indication
Disease Entry ICD 11 Status REF
Discovery agent N.A. Investigative [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 184.24
Logarithm of the Partition Coefficient (xlogp) 2.3
Rotatable Bond Count (rotbonds) 3
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 2
Chemical Identifiers
Formula
C12H12N2
IUPAC Name
N-(pyridin-3-ylmethyl)aniline
Canonical SMILES
C1=CC=C(C=C1)NCC2=CN=CC=C2
InChI
InChI=1S/C12H12N2/c1-2-6-12(7-3-1)14-10-11-5-4-8-13-9-11/h1-9,14H,10H2
InChIKey
BJXLHKJBRORJJJ-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
1082702
UNII
24B88BKX5U
DrugBank ID
DB06851
TTD ID
D0G0JC

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Leukotriene A-4 hydrolase (LTA4H) TTXZEAJ LKHA4_HUMAN Inhibitor [1]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

Molecular Expression Atlas of This Drug

The Studied Disease Discovery agent
ICD Disease Classification N.A.
Molecule Name Molecule Type Gene Name p-value Fold-Change Z-score
Leukotriene A-4 hydrolase (LTA4H) DTT LTA4H 1.31E-48 -1.22 -2.21
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42.